#------------------------------------------------------------------------------
#$Date: 2010-04-10 21:37:29 +0300 (Sat, 10 Apr 2010) $
#$Revision: 1071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/9009279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9009279
loop_
_publ_author_name
'Fischer, W.'
_publ_section_title
;
 Die kristallstruktur des carnallits KMgCl3*6H2O
 Locality: synthetic
;
_journal_name_full               'Neues Jahrbuch fur Mineralogie, Monatshefte'
_journal_page_first              100
_journal_page_last               109
_journal_volume                  1973
_journal_year                    1973
_chemical_formula_sum            'Cl3 H12 K Mg O6'
_chemical_name_mineral           Carnallite
_space_group_IT_number           52
_symmetry_space_group_name_Hall  '-P 2n 2b'
_symmetry_space_group_name_H-M   'P b n n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.598
_cell_length_b                   16.1410
_cell_length_c                   22.519
_cell_volume                     3488.673
_exptl_crystal_density_diffrn    1.587
_[local]_cod_data_source_file    cifdata.txt
_[local]_cod_data_source_block   'global_11379'
_[local]_cod_chemical_formula_sum_orig 'K Mg Cl3 (O6 H12)'
_cod_database_code               9009279
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2-z
1/2-x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2-x,y,1/2-z
-x,1/2+y,z
x,1/2-y,-z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K1 0.24890 0.25000 0.00000 0.04306
K2 0.75020 0.08860 0.15670 0.04104
Mg1 0.25000 0.25620 0.25000 0.02406
Mg2 0.74770 0.42090 0.09010 0.02368
Cl1 0.75000 0.23920 0.25000 0.03420
Cl2 -0.01450 0.16610 0.07540 0.03584
Cl3 0.48780 0.16900 0.08110 0.03698
Cl4 0.25230 0.41440 0.08190 0.03825
Cl5 -0.02300 0.02010 0.24940 0.03698
Wat11 0.25000 0.12990 0.25000 0.04724
Wat12 0.25000 0.38390 0.25000 0.04142
Wat13 0.43960 0.25480 0.20670 0.03724
Wat14 0.15200 0.26830 0.16880 0.04458
Wat21 0.64950 0.44690 0.00950 0.04357
Wat22 0.73460 0.29650 0.07130 0.04483
Wat23 0.93760 0.42630 0.04670 0.03977
Wat24 0.84270 0.39440 0.17010 0.04623
Wat25 0.76300 0.54570 0.10750 0.04015
Wat26 0.55610 0.41830 0.13160 0.04458